MMsINC Database Search


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MMsINC code: MMs03157619

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

OC(=O)CC(CC(=O)Nc1ccc(cc1)C(C)C)C

InChI:

InChI=1/C15H21NO3/c1-10(2)12-4-6-13(7-5-12)16-14(17)8-11(3)9-15(18)19/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1431 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -3.568	SlogP: 3.2494	Reactive groups: 0

Topological Properties
Globularity: 0.0478852	Sterimol/B1: 2.4964	Sterimol/B2: 3.61612	Sterimol/B3: 3.83981
Sterimol/B4: 4.4795	Sterimol/L: 17.7555

Surface and Volume Properties
Accessible surface: 528.474	Positive charged surface: 350.62	Negative charged surface: 177.854	Volume: 269.75
Hydrophobic surface: 346.567	Hydrophilic surface: 181.907

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03157620
PUBCHEM-ZINC04690904